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root/OpenMD/trunk/samples/water/dimer/ssd.md
Revision: 627
Committed: Mon Sep 26 14:27:53 2005 UTC (19 years, 10 months ago) by chrisfen
File size: 479 byte(s)
Log Message:
fixing up some samples

File Contents

# User Rev Content
1 gezelter 408 #include "water.md"
2    
3     nComponents = 1;
4     component{
5     type = "SSD_E";
6     nMol = 2;
7     }
8    
9     initialConfig = "./ssd.in";
10    
11    
12 chrisfen 527 ensemble = NVT;
13 chrisfen 627 forceField = "DUFF";
14     electrostaticSummationMethod = "none"
15 gezelter 408 dielectric = 80.0;
16     cutoffRadius = 9.0;
17     switchingRadius = 7.8;
18    
19     density = 0.0334;
20    
21 chrisfen 532 targetTemp = 0.1;
22 gezelter 408 targetPressure = 1.0;
23    
24     tauThermostat = 1e4;
25     tauBarostat = 1e4;
26    
27     dt = 1.0;
28 chrisfen 532 runTime = 1e4;
29 gezelter 408
30     sampleTime = 1e2;
31     statusTime = 10;
32     useInitialTime = "false";
33     useInitialExtendedSystemState = "false";